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Compound Detail

CHEMBL1940452

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O=[N+]([O-])c1ccc(-c2nc3cc4cccnc4c(Cl)c3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940452
Phase Preclinical
Structure Type MOL
InChI Key XENAOWOBYWGOSI-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.7
MW (Da)
4.34
ALogP
4
HBA
1
HBD
84.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9ClN4O2
MW 324.73
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -1.38

Activity Summary

EC50 7 meas. best 5.92
IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.22 6.16 60.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.92 5.92 1200.0 3
Bovine viral diarrhea virus 1
CHEMBL612571
 EC50 5.92 5.92 1200.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.51 5.51 3100.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 60.0 nM 7.22 Inhibition of Bovine viral diarrhea virus 1-NADL recombinant NS5B Cdelta 21 RNA ... 22047799
Unchecked IC50 = 60.0 nM 7.22 Inhibition of BVDV RNA-dependent RNA polymerase 27161176
NON-PROTEIN TARGET EC50 = 1200.0 nM 5.92 Antiviral activity against Bovine viral diarrhea virus 1-NADL infected in MDBK c... 22047799
NON-PROTEIN TARGET EC50 = 1200.0 nM 5.92 Antiviral activity against Bovine viral diarrhea virus 1-NADL ATCC VR-534 infect... 25014745
NON-PROTEIN TARGET EC50 = 1200.0 nM 5.92 Antiviral activity against BVDV NADL infected in MDBK cells assessed as inhibiti... 27161176
Bovine viral diarrhea virus 1 EC50 = 1200.0 nM 5.92 Antiviral activity against BVDV 27161176
Hepatitis C virus EC50 = 3100.0 nM 5.51 Antiviral activity against HCV1b infected in human GS4.1 cells assessed as inhib... 22047799
Hepatitis C virus EC50 = 3100.0 nM 5.51 Antiviral activity against HCV 27161176
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of HCV1b BK 6xHis-tagged recombinant NS5B Cdelta 21 RNA dependent RNA... 22047799
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of HCV RNA-dependent RNA polymerase 27161176
Human alphaherpesvirus 1 EC50 = 44000.0 nM 4.36 Antiviral activity against Human herpesvirus 1 strain KOS infected in african gr... 22047799

Literature References

PubMed DOI Target Context # Activities
25014745 10.1016/j.ejmech.2014.07.011 NON-PROTEIN TARGET 4
22047799 10.1016/j.bmc.2011.10.009 Unchecked 4
25014745 10.1016/j.ejmech.2014.07.011 ADMET 3
22047799 10.1016/j.bmc.2011.10.009 ADMET 3
22047799 10.1016/j.bmc.2011.10.009 NON-PROTEIN TARGET 2
27161176 10.1016/j.ejmech.2016.03.080 Unchecked 2
22047799 10.1016/j.bmc.2011.10.009 Poliovirus 1 1
22047799 10.1016/j.bmc.2011.10.009 MCF7 1
22047799 10.1016/j.bmc.2011.10.009 SK-MEL-28 1
22047799 10.1016/j.bmc.2011.10.009 WIL2-NS 1
22047799 10.1016/j.bmc.2011.10.009 CCRF-CEM 1
22047799 10.1016/j.bmc.2011.10.009 Human alphaherpesvirus 1 1
22047799 10.1016/j.bmc.2011.10.009 Vesicular stomatitis Indiana virus 1
22047799 10.1016/j.bmc.2011.10.009 Human orthopneumovirus 1
22047799 10.1016/j.bmc.2011.10.009 Coxsackievirus B5 1
22047799 10.1016/j.bmc.2011.10.009 Vero 1
22047799 10.1016/j.bmc.2011.10.009 Reovirus sp. 1
22047799 10.1016/j.bmc.2011.10.009 Yellow fever virus 1
22047799 10.1016/j.bmc.2011.10.009 BHK-21 1
22047799 10.1016/j.bmc.2011.10.009 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine